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ASINEX-ZINC00888708

 MMsINC code: MMs00208971
Type: Neutral
Formula: C15H11N5O2S2
SMILES:   s1cc(nc1Nc1cc([N+](=O)[O-])ccc1)-c1n2C=CSc2nc1C
InChI:   InChI=1/C15H11N5O2S2/c1-9-13(19-5-6-23-15(19)16-9)12-8-24-14(18-12)17-10-3-2-4-11(7-10)20(21)22/h2-8H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.418 g/mol  logS: -5.65799  SlogP: 4.50072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507568  Sterimol/B1: 2.13786  Sterimol/B2: 2.98424  Sterimol/B3: 4.75098
  Sterimol/B4: 7.45798  Sterimol/L: 18.1413 
 
 Surface and Volume Properties
  Accessible surface: 559.884  Positive charged surface: 229.675  Negative charged surface: 330.209  Volume: 298.125
  Hydrophobic surface: 401.753  Hydrophilic surface: 158.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.